(2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride

C20H22ClNO5 — CID 23724433

IUPAC(2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN(C)C)c23)c1.Cl
InChIInChI=1S/C20H21NO5.ClH/c1-21(2)10-14-16(22)6-8-18-19(14)15(11-26-18)20(23)13-9-12(24-3)5-7-17(13)25-4;/h5-9,11,22H,10H2,1-4H3;1H
InChIKeyXHUSHSDVPTYWAC-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.87
Rot. Bonds6

About (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride

(2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride (PubChem CID 23724433) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride
PubChem CID23724433
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name(2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN(C)C)c23)c1.Cl
InChIInChI=1S/C20H21NO5.ClH/c1-21(2)10-14-16(22)6-8-18-19(14)15(11-26-18)20(23)13-9-12(24-3)5-7-17(13)25-4;/h5-9,11,22H,10H2,1-4H3;1H
InChIKeyXHUSHSDVPTYWAC-UHFFFAOYSA-N
XLogP3.87
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride?
The IUPAC name of (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride (CID 23724433) is (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride.
What is the SMILES notation for (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride?
The canonical SMILES for (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride is COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN(C)C)c23)c1.Cl.
What is the InChIKey of (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride?
The InChIKey is XHUSHSDVPTYWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5.ClH/c1-21(2)10-14-16(22)6-8-18-19(14)15(11-26-18)20(23)13-9-12(24-3)5-7-17(13)25-4;/h5-9,11,22H,10H2,1-4H3;1H.
What are the key properties of (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride?
(2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride has a molecular weight of 391.85 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone;hydrochloride is sourced from PubChem (CID 23724433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).